Frenkel M, Chirico R D, Diky V, Muzny C, Dong Q, Marsh K N, Dymond J H, Wakeham W A, Stein S E, Königsberger E, Goodwin A R H, Magee J W, Thijssen M, Haynes W M, Watanasiri S, Satyro M, Schmidt M, Johns A I, Hardin G R
Physical and Chemical Properties Division, 838, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3328, USA.
J Chem Inf Model. 2006 Nov-Dec;46(6):2487-93. doi: 10.1021/ci600208f.
Thermodynamic data are a key resource in the search for new relationships between properties of chemical systems that constitutes the basis of the scientific discovery process. In addition, thermodynamic information is critical for development and improvement of all chemical process technologies. Historically, peer-reviewed journals are the major source of this information obtained by experimental measurement or prediction. Technological advances in measurement science have propelled enormous growth in the scale of published thermodynamic data (almost doubling every 10 years). This expansion has created new challenges in data validation at all stages of the data delivery process. Despite the peer-review process, problems in data validation have led, in many instances, to publication of data that are grossly erroneous and, at times, inconsistent with the fundamental laws of nature. This article describes a new global data communication process in thermodynamics and its impact in addressing these challenges as well as in streamlining the delivery of the thermodynamic data from "data producers" to "data users". We believe that the prolific growth of scientific data in numerous and diverse fields outside thermodynamics, together with the demonstrated effectiveness and versatility of the process described in this article, will foster development of such processes in other scientific fields.
热力学数据是探寻化学系统性质之间新关系的关键资源,而这种新关系构成了科学发现过程的基础。此外,热力学信息对于所有化学工艺技术的开发与改进至关重要。从历史上看,同行评审期刊是通过实验测量或预测获取此类信息的主要来源。测量科学的技术进步推动了已发表热力学数据规模的巨大增长(几乎每10年翻一番)。这种扩展在数据传递过程的各个阶段的数据验证方面带来了新的挑战。尽管有同行评审过程,但数据验证问题在许多情况下导致了严重错误甚至有时与自然基本定律不一致的数据的发表。本文描述了一种新的热力学全球数据通信过程及其在应对这些挑战以及简化从“数据生产者”到“数据使用者”的热力学数据传递方面的影响。我们相信,热力学之外众多不同领域中科学数据的大量增长,以及本文所述过程已证明的有效性和通用性,将促进其他科学领域中此类过程的发展。